GENERAL INFO

Title: 000253911
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/157993
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C21H18N2O2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1069.58628082 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.1821 -1.1012 -5.6829 6.6056

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.2847 -137.7084 -150.6072 7.5242 -13.4025 5.7556

JOB |

Energies

Energy Value Units
SCF Done: -1069.58628930 Eh
Zero-point correction 0.336748 Eh
Thermal correction to Energy 0.358213 Eh
Thermal correction to Enthalpy 0.359157 Eh
Thermal correction to Gibbs Free Energy 0.281513 Eh
Sum of electronic and zero-point Energies -1069.249542 Eh
Sum of electronic and thermal Energies -1069.228076 Eh
Sum of electronic and thermal Enthalpies -1069.227132 Eh
Sum of electronic and thermal Free Energies -1069.304776 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
3.0530 -1.6450 -5.6220 6.6055

Quadrupole moment

XX YY ZZ XY XZ YZ
-116.1291 -137.4945 -150.9682 5.5985 -13.8747 5.5150

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